REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gyx_1_D DATA FIRST_RESID 2 DATA SEQUENCE PTYVDPSKCD GCKGGEKTAC MYICPNDLMI LDPEEMKAFN QEPEACWECY DATA SEQUENCE SCIKICPQGA ITARPYADFA PMGGTCIPLR GSEDIMWTIK FRNGSVKRFK DATA SEQUENCE FPIRTTPEGS IKPFEGKPEA GDLENELLFT ETALTVPQVA LGQKAQIADA DATA SEQUENCE ETSQcWFDLP cEGGNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.215 177.300 -0.141 0.000 1.155 2 P CA 0.000 62.907 63.100 -0.322 0.000 0.800 2 P CB 0.000 31.578 31.700 -0.203 0.000 0.726 3 T N -1.548 112.950 114.554 -0.093 0.000 2.928 3 T HA 0.780 5.130 4.350 -0.000 0.000 0.284 3 T C -0.727 173.996 174.700 0.038 0.000 1.008 3 T CA -0.574 61.461 62.100 -0.109 0.000 1.057 3 T CB 0.928 69.694 68.868 -0.171 0.000 1.018 3 T HN 0.540 nan 8.240 nan 0.000 0.493 4 Y N -0.998 119.262 120.300 -0.067 0.000 2.562 4 Y HA 0.727 5.277 4.550 -0.000 0.000 0.345 4 Y C -1.445 174.446 175.900 -0.016 0.000 1.045 4 Y CA -1.741 56.346 58.100 -0.021 0.000 1.028 4 Y CB 0.797 39.242 38.460 -0.025 0.000 1.297 4 Y HN 0.515 nan 8.280 nan 0.000 0.463 5 V N 2.268 122.251 119.914 0.115 0.000 2.481 5 V HA 0.212 4.332 4.120 -0.000 0.000 0.286 5 V C -0.616 175.555 176.094 0.127 0.000 1.042 5 V CA -0.482 61.840 62.300 0.037 0.000 0.928 5 V CB 1.445 33.308 31.823 0.066 0.000 0.986 5 V HN 0.829 nan 8.190 nan 0.000 0.462 6 D N 6.886 127.321 120.400 0.058 0.000 2.365 6 D HA 0.252 4.892 4.640 -0.000 0.000 0.237 6 D C -1.240 175.094 176.300 0.056 0.000 1.190 6 D CA -2.139 51.917 54.000 0.092 0.000 0.867 6 D CB 1.825 42.662 40.800 0.062 0.000 1.050 6 D HN 0.220 nan 8.370 nan 0.000 0.491 7 P HA -0.171 nan 4.420 nan 0.000 0.218 7 P C 1.149 178.466 177.300 0.028 0.000 1.148 7 P CA 0.898 64.022 63.100 0.041 0.000 0.822 7 P CB 0.073 31.793 31.700 0.034 0.000 0.784 8 S N -1.238 114.478 115.700 0.027 0.000 2.481 8 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 8 S C 1.755 176.363 174.600 0.013 0.000 0.996 8 S CA 0.602 58.813 58.200 0.018 0.000 0.942 8 S CB -0.518 62.693 63.200 0.019 0.000 0.768 8 S HN 0.066 nan 8.310 nan 0.000 0.520 9 K N 0.088 120.496 120.400 0.013 0.000 2.370 9 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 9 K C 0.518 177.118 176.600 -0.000 0.000 1.070 9 K CA 0.023 56.312 56.287 0.003 0.000 0.998 9 K CB -0.048 32.450 32.500 -0.004 0.000 0.911 9 K HN 0.459 nan 8.250 nan 0.000 0.533 10 C N 4.035 123.338 119.300 0.006 0.000 2.435 10 C HA 0.198 4.657 4.460 -0.000 0.000 0.375 10 C C 0.925 175.920 174.990 0.009 0.000 1.281 10 C CA -0.513 58.509 59.018 0.007 0.000 1.963 10 C CB -0.106 27.643 27.740 0.016 0.000 2.490 10 C HN 0.491 nan 8.230 nan 0.000 0.557 11 D N 2.208 122.611 120.400 0.005 0.000 2.395 11 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 11 D C 1.322 177.627 176.300 0.008 0.000 1.110 11 D CA 0.565 54.568 54.000 0.006 0.000 0.835 11 D CB -0.296 40.505 40.800 0.001 0.000 0.965 11 D HN 1.207 nan 8.370 nan 0.000 0.505 12 G N 0.236 109.043 108.800 0.011 0.000 2.153 12 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.252 12 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.252 12 G C 0.867 175.770 174.900 0.004 0.000 0.994 12 G CA -0.147 44.961 45.100 0.013 0.000 0.698 12 G HN 0.692 nan 8.290 nan 0.000 0.521 13 C N -0.229 119.070 119.300 -0.001 0.000 4.365 13 C HA -0.235 4.225 4.460 -0.000 0.000 0.299 13 C C 2.601 177.586 174.990 -0.009 0.000 1.409 13 C CA 1.528 60.541 59.018 -0.008 0.000 2.007 13 C CB -1.889 25.844 27.740 -0.011 0.000 1.264 13 C HN 1.085 nan 8.230 nan 0.000 0.777 14 K N 1.499 121.896 120.400 -0.005 0.000 2.059 14 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 14 K C 1.841 178.436 176.600 -0.008 0.000 1.050 14 K CA 2.508 58.793 56.287 -0.004 0.000 0.927 14 K CB -0.923 31.576 32.500 -0.001 0.000 0.714 14 K HN 0.687 nan 8.250 nan 0.000 0.447 15 G N 0.965 109.759 108.800 -0.011 0.000 2.492 15 G HA2 0.106 4.066 3.960 -0.000 0.000 0.214 15 G HA3 0.106 4.066 3.960 -0.000 0.000 0.214 15 G C 0.897 175.785 174.900 -0.019 0.000 1.147 15 G CA 0.363 45.455 45.100 -0.013 0.000 0.809 15 G HN 0.629 nan 8.290 nan 0.000 0.533 16 G N -0.157 108.629 108.800 -0.023 0.000 2.720 16 G HA2 0.138 4.098 3.960 -0.000 0.000 0.237 16 G HA3 0.138 4.098 3.960 -0.000 0.000 0.237 16 G C 0.816 175.691 174.900 -0.041 0.000 1.239 16 G CA -0.065 45.015 45.100 -0.033 0.000 0.847 16 G HN 0.128 nan 8.290 nan 0.000 0.593 17 E N 0.065 120.231 120.200 -0.056 0.000 2.077 17 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 17 E C 0.640 177.194 176.600 -0.076 0.000 0.989 17 E CA 1.306 57.666 56.400 -0.066 0.000 0.800 17 E CB 0.074 29.724 29.700 -0.084 0.000 0.746 17 E HN 0.579 nan 8.360 nan 0.000 0.452 18 K N -1.877 118.465 120.400 -0.097 0.000 2.512 18 K HA 0.331 4.650 4.320 -0.000 0.000 0.263 18 K C -0.900 175.666 176.600 -0.058 0.000 0.966 18 K CA -0.712 55.519 56.287 -0.093 0.000 0.851 18 K CB 0.985 33.377 32.500 -0.179 0.000 1.395 18 K HN -0.346 nan 8.250 nan 0.000 0.440 19 T N 1.937 116.481 114.554 -0.017 0.000 2.840 19 T HA 0.232 4.582 4.350 -0.000 0.000 0.276 19 T C 1.348 176.074 174.700 0.043 0.000 0.912 19 T CA 0.124 62.229 62.100 0.008 0.000 1.116 19 T CB 0.246 69.122 68.868 0.013 0.000 0.895 19 T HN 0.669 nan 8.240 nan 0.000 0.570 20 A N 2.979 125.816 122.820 0.029 0.000 1.884 20 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 20 A C 2.612 180.286 177.584 0.149 0.000 1.197 20 A CA 2.219 54.303 52.037 0.078 0.000 0.637 20 A CB -1.331 17.690 19.000 0.035 0.000 0.827 20 A HN 1.046 nan 8.150 nan 0.000 0.450 21 C N -1.826 117.513 119.300 0.066 0.000 2.466 21 C HA 0.113 4.573 4.460 -0.000 0.000 0.278 21 C C 2.665 177.669 174.990 0.023 0.000 1.288 21 C CA 1.202 60.240 59.018 0.033 0.000 1.722 21 C CB -1.359 26.373 27.740 -0.014 0.000 2.017 21 C HN 0.637 nan 8.230 nan 0.000 0.488 22 M N 0.419 120.034 119.600 0.025 0.000 2.213 22 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 22 M C 2.273 178.600 176.300 0.045 0.000 1.062 22 M CA 2.091 57.394 55.300 0.005 0.000 1.105 22 M CB -0.481 32.115 32.600 -0.006 0.000 1.385 22 M HN 0.654 nan 8.290 nan 0.000 0.417 23 Y N -0.087 120.196 120.300 -0.029 0.000 2.314 23 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 23 Y C 1.695 177.589 175.900 -0.011 0.000 1.129 23 Y CA 1.398 59.487 58.100 -0.019 0.000 1.201 23 Y CB -0.107 38.345 38.460 -0.014 0.000 0.999 23 Y HN 0.264 nan 8.280 nan 0.000 0.541 24 I N -0.050 120.364 120.570 -0.259 0.000 3.035 24 I HA 0.048 4.218 4.170 -0.000 0.000 0.271 24 I C 0.671 176.672 176.117 -0.194 0.000 1.190 24 I CA -0.045 61.035 61.300 -0.367 0.000 1.472 24 I CB -0.265 37.674 38.000 -0.102 0.000 1.116 24 I HN 0.334 nan 8.210 nan 0.000 0.443 25 C N 4.096 123.332 119.300 -0.107 0.000 2.601 25 C HA 0.083 4.543 4.460 -0.000 0.000 0.405 25 C C -0.577 174.377 174.990 -0.061 0.000 1.441 25 C CA -1.021 57.963 59.018 -0.056 0.000 1.555 25 C CB -0.320 27.396 27.740 -0.039 0.000 2.450 25 C HN 0.328 nan 8.230 nan 0.000 0.614 26 P HA -0.046 nan 4.420 nan 0.000 0.222 26 P C 0.868 178.143 177.300 -0.041 0.000 1.147 26 P CA 1.205 64.279 63.100 -0.043 0.000 0.790 26 P CB 0.005 31.695 31.700 -0.016 0.000 0.780 27 N N -0.664 118.025 118.700 -0.018 0.000 2.204 27 N HA 0.017 4.757 4.740 -0.000 0.000 0.219 27 N C -0.287 175.211 175.510 -0.019 0.000 1.151 27 N CA 0.020 53.060 53.050 -0.016 0.000 0.867 27 N CB -0.641 37.854 38.487 0.014 0.000 1.043 27 N HN -0.200 nan 8.380 nan 0.000 0.516 28 D N -0.184 120.196 120.400 -0.033 0.000 2.772 28 D HA -0.188 4.452 4.640 -0.000 0.000 0.233 28 D C 0.437 176.709 176.300 -0.047 0.000 1.143 28 D CA 0.561 54.536 54.000 -0.042 0.000 0.700 28 D CB -1.102 39.676 40.800 -0.036 0.000 1.076 28 D HN 0.391 nan 8.370 nan 0.000 0.430 29 L N -1.067 120.128 121.223 -0.046 0.000 2.357 29 L HA 0.184 4.524 4.340 -0.000 0.000 0.211 29 L C 1.253 178.052 176.870 -0.118 0.000 1.075 29 L CA 0.019 54.827 54.840 -0.054 0.000 0.830 29 L CB -0.206 41.845 42.059 -0.013 0.000 0.996 29 L HN 0.120 nan 8.230 nan 0.000 0.467 30 M N 1.226 120.757 119.600 -0.115 0.000 2.200 30 M HA 0.295 4.775 4.480 -0.000 0.000 0.355 30 M C -0.636 175.535 176.300 -0.214 0.000 1.283 30 M CA 0.092 55.295 55.300 -0.161 0.000 1.124 30 M CB 1.143 33.685 32.600 -0.096 0.000 1.625 30 M HN -0.061 nan 8.290 nan 0.000 0.463 31 I N 3.646 123.995 120.570 -0.367 0.000 2.827 31 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 31 I C -1.955 173.959 176.117 -0.339 0.000 1.235 31 I CA -0.821 60.255 61.300 -0.373 0.000 1.021 31 I CB 2.095 39.810 38.000 -0.475 0.000 1.259 31 I HN 0.595 nan 8.210 nan 0.000 0.427 32 L N 6.116 127.259 121.223 -0.134 0.000 2.295 32 L HA 0.523 4.863 4.340 -0.000 0.000 0.285 32 L C -0.674 176.241 176.870 0.075 0.000 1.035 32 L CA -0.040 54.793 54.840 -0.012 0.000 0.806 32 L CB 1.067 43.127 42.059 0.002 0.000 1.214 32 L HN 0.581 nan 8.230 nan 0.000 0.426 33 D N 6.869 127.373 120.400 0.173 0.000 2.374 33 D HA 0.181 4.821 4.640 -0.000 0.000 0.240 33 D C -1.801 174.553 176.300 0.090 0.000 1.229 33 D CA -1.985 52.118 54.000 0.172 0.000 0.895 33 D CB 1.401 42.316 40.800 0.192 0.000 1.046 33 D HN 0.385 nan 8.370 nan 0.000 0.498 34 P HA -0.177 nan 4.420 nan 0.000 0.216 34 P C 0.768 178.088 177.300 0.034 0.000 1.153 34 P CA 1.259 64.384 63.100 0.041 0.000 0.848 34 P CB 0.304 32.025 31.700 0.034 0.000 0.787 35 E N -0.707 119.514 120.200 0.035 0.000 2.442 35 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 35 E C 1.752 178.366 176.600 0.024 0.000 1.030 35 E CA 0.699 57.114 56.400 0.025 0.000 0.869 35 E CB -0.686 29.026 29.700 0.021 0.000 0.857 35 E HN 0.147 nan 8.360 nan 0.000 0.505 36 E N 0.147 120.366 120.200 0.032 0.000 2.431 36 E HA 0.149 4.499 4.350 -0.000 0.000 0.200 36 E C 0.122 176.741 176.600 0.032 0.000 0.995 36 E CA 0.038 56.455 56.400 0.029 0.000 0.915 36 E CB 0.218 29.936 29.700 0.030 0.000 0.930 36 E HN 0.149 nan 8.360 nan 0.000 0.496 37 M N 1.109 120.732 119.600 0.038 0.000 2.297 37 M HA -0.208 4.272 4.480 -0.000 0.000 0.200 37 M C -0.752 175.573 176.300 0.041 0.000 0.414 37 M CA 1.055 56.376 55.300 0.034 0.000 0.449 37 M CB -1.670 30.943 32.600 0.022 0.000 1.436 37 M HN -0.110 nan 8.290 nan 0.000 0.912 38 K N -0.792 119.647 120.400 0.065 0.000 2.469 38 K HA 0.856 5.176 4.320 -0.000 0.000 0.254 38 K C -0.146 176.532 176.600 0.130 0.000 0.939 38 K CA -0.292 56.044 56.287 0.081 0.000 0.812 38 K CB 2.499 35.046 32.500 0.079 0.000 1.301 38 K HN 0.231 nan 8.250 nan 0.000 0.433 39 A N 2.042 124.931 122.820 0.116 0.000 2.256 39 A HA 0.924 5.244 4.320 -0.000 0.000 0.318 39 A C -0.709 177.025 177.584 0.249 0.000 1.103 39 A CA -0.463 51.642 52.037 0.114 0.000 0.860 39 A CB 0.359 19.371 19.000 0.020 0.000 1.182 39 A HN 0.687 nan 8.150 nan 0.000 0.501 40 F N -1.207 118.747 119.950 0.007 0.000 2.773 40 F HA 0.573 5.100 4.527 -0.000 0.000 0.314 40 F C -1.059 174.747 175.800 0.009 0.000 1.160 40 F CA -1.249 56.759 58.000 0.013 0.000 0.920 40 F CB 1.311 40.323 39.000 0.019 0.000 1.323 40 F HN 0.410 nan 8.300 nan 0.000 0.457 41 N N 1.663 120.448 118.700 0.143 0.000 2.457 41 N HA 0.175 4.915 4.740 -0.000 0.000 0.250 41 N C 0.272 175.874 175.510 0.153 0.000 0.982 41 N CA -0.181 52.888 53.050 0.033 0.000 0.941 41 N CB 1.670 40.192 38.487 0.059 0.000 1.120 41 N HN 0.939 nan 8.380 nan 0.000 0.505 42 Q N 1.549 121.341 119.800 -0.012 0.000 2.311 42 Q HA 0.042 4.381 4.340 -0.000 0.000 0.203 42 Q C 0.009 176.086 176.000 0.129 0.000 0.954 42 Q CA 1.092 56.983 55.803 0.146 0.000 0.885 42 Q CB 0.310 29.049 28.738 0.002 0.000 0.963 42 Q HN 0.526 nan 8.270 nan 0.000 0.471 43 E N 0.669 120.913 120.200 0.074 0.000 3.386 43 E HA 0.174 4.524 4.350 -0.000 0.000 0.236 43 E C -2.243 174.401 176.600 0.073 0.000 1.227 43 E CA -2.071 54.371 56.400 0.071 0.000 0.970 43 E CB 1.112 30.843 29.700 0.053 0.000 1.343 43 E HN 0.085 nan 8.360 nan 0.000 0.397 44 P HA -0.205 nan 4.420 nan 0.000 0.219 44 P C 1.005 178.358 177.300 0.088 0.000 1.146 44 P CA 0.953 64.092 63.100 0.066 0.000 0.808 44 P CB 0.191 31.924 31.700 0.054 0.000 0.779 45 E N -0.282 119.980 120.200 0.103 0.000 2.494 45 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 45 E C 0.876 177.572 176.600 0.159 0.000 1.074 45 E CA 0.522 57.007 56.400 0.141 0.000 0.867 45 E CB -0.493 29.273 29.700 0.109 0.000 0.924 45 E HN 0.156 nan 8.360 nan 0.000 0.502 46 A N 0.368 123.272 122.820 0.141 0.000 2.538 46 A HA 0.209 4.529 4.320 -0.000 0.000 0.269 46 A C 0.416 178.107 177.584 0.178 0.000 1.231 46 A CA -0.301 51.821 52.037 0.141 0.000 0.948 46 A CB -0.356 18.697 19.000 0.088 0.000 1.110 46 A HN 0.334 nan 8.150 nan 0.000 0.529 47 C N -0.048 119.375 119.300 0.205 0.000 2.482 47 C HA 0.372 4.832 4.460 -0.000 0.000 0.378 47 C C 1.026 176.247 174.990 0.386 0.000 1.284 47 C CA -0.273 58.873 59.018 0.213 0.000 1.826 47 C CB -1.065 26.727 27.740 0.087 0.000 2.473 47 C HN 0.707 nan 8.230 nan 0.000 0.562 48 W N 3.323 124.720 121.300 0.162 0.000 3.180 48 W HA 0.189 4.849 4.660 -0.000 0.000 0.254 48 W C 1.329 177.998 176.519 0.250 0.000 1.318 48 W CA 0.599 58.065 57.345 0.201 0.000 1.608 48 W CB -0.569 28.963 29.460 0.120 0.000 1.124 48 W HN 0.909 nan 8.180 nan 0.000 0.694 49 E N -0.722 119.617 120.200 0.233 0.000 2.271 49 E HA -0.319 4.031 4.350 -0.000 0.000 0.223 49 E C 1.128 177.830 176.600 0.169 0.000 1.223 49 E CA 0.692 57.177 56.400 0.142 0.000 0.704 49 E CB -1.315 28.470 29.700 0.142 0.000 1.194 49 E HN 0.443 nan 8.360 nan 0.000 0.375 50 C N -0.694 118.737 119.300 0.218 0.000 2.697 50 C HA 0.244 4.704 4.460 -0.000 0.000 0.267 50 C C 1.199 176.398 174.990 0.350 0.000 1.278 50 C CA 0.232 59.389 59.018 0.233 0.000 1.708 50 C CB -0.852 27.126 27.740 0.397 0.000 1.860 50 C HN 0.760 nan 8.230 nan 0.000 0.589 51 Y N 0.904 121.255 120.300 0.084 0.000 4.753 51 Y HA -0.295 4.255 4.550 -0.000 0.000 0.232 51 Y C 1.938 177.883 175.900 0.074 0.000 1.029 51 Y CA 0.774 58.931 58.100 0.095 0.000 1.996 51 Y CB -2.400 36.178 38.460 0.195 0.000 1.602 51 Y HN 0.483 nan 8.280 nan 0.000 0.621 52 S N -0.629 115.171 115.700 0.166 0.000 2.348 52 S HA -0.265 4.205 4.470 -0.000 0.000 0.221 52 S C 2.153 176.781 174.600 0.047 0.000 1.033 52 S CA 1.544 59.807 58.200 0.105 0.000 1.010 52 S CB -0.622 62.629 63.200 0.085 0.000 0.891 52 S HN 0.785 nan 8.310 nan 0.000 0.442 53 C N 1.533 120.837 119.300 0.007 0.000 2.429 53 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 53 C C 2.307 177.265 174.990 -0.053 0.000 1.262 53 C CA 0.134 59.137 59.018 -0.026 0.000 1.733 53 C CB -1.750 25.957 27.740 -0.055 0.000 2.010 53 C HN 0.510 nan 8.230 nan 0.000 0.483 54 I N 1.632 122.144 120.570 -0.097 0.000 2.179 54 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 54 I C 2.841 178.925 176.117 -0.056 0.000 1.088 54 I CA 1.936 63.155 61.300 -0.135 0.000 1.357 54 I CB -0.467 37.359 38.000 -0.289 0.000 1.051 54 I HN 0.354 nan 8.210 nan 0.000 0.409 55 K N 0.395 120.796 120.400 0.002 0.000 2.148 55 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 55 K C 2.063 178.658 176.600 -0.008 0.000 1.050 55 K CA 1.158 57.441 56.287 -0.007 0.000 0.942 55 K CB 0.005 32.523 32.500 0.029 0.000 0.724 55 K HN 0.322 nan 8.250 nan 0.000 0.446 56 I N 0.511 121.087 120.570 0.009 0.000 3.226 56 I HA -0.070 4.100 4.170 -0.000 0.000 0.277 56 I C 0.415 176.536 176.117 0.007 0.000 1.243 56 I CA -0.218 61.097 61.300 0.025 0.000 1.459 56 I CB 0.390 38.430 38.000 0.067 0.000 1.093 56 I HN 0.136 nan 8.210 nan 0.000 0.453 57 C N 3.437 122.728 119.300 -0.015 0.000 2.657 57 C HA 0.110 4.570 4.460 -0.000 0.000 0.404 57 C C -0.532 174.443 174.990 -0.025 0.000 1.369 57 C CA -1.243 57.761 59.018 -0.024 0.000 1.665 57 C CB 0.018 27.731 27.740 -0.046 0.000 2.453 57 C HN 0.285 nan 8.230 nan 0.000 0.599 58 P HA -0.115 nan 4.420 nan 0.000 0.222 58 P C 0.380 177.666 177.300 -0.024 0.000 1.142 58 P CA 1.403 64.491 63.100 -0.021 0.000 0.788 58 P CB -0.088 31.601 31.700 -0.018 0.000 0.767 59 Q N -2.411 117.373 119.800 -0.027 0.000 2.248 59 Q HA 0.322 4.662 4.340 -0.000 0.000 0.324 59 Q C 0.379 176.358 176.000 -0.036 0.000 0.867 59 Q CA -0.244 55.543 55.803 -0.028 0.000 1.101 59 Q CB -0.317 28.409 28.738 -0.020 0.000 1.328 59 Q HN 0.045 nan 8.270 nan 0.000 0.408 60 G N 1.188 109.960 108.800 -0.047 0.000 2.424 60 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.290 60 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.290 60 G C 0.793 175.649 174.900 -0.072 0.000 0.912 60 G CA 0.641 45.703 45.100 -0.064 0.000 1.142 60 G HN 0.719 nan 8.290 nan 0.000 0.501 61 A N -0.683 122.093 122.820 -0.072 0.000 2.123 61 A HA 0.496 4.816 4.320 -0.000 0.000 0.214 61 A C 1.161 178.661 177.584 -0.140 0.000 1.152 61 A CA 0.627 52.620 52.037 -0.073 0.000 0.728 61 A CB 0.188 19.162 19.000 -0.043 0.000 0.814 61 A HN 0.715 nan 8.150 nan 0.000 0.464 62 I N 0.725 121.186 120.570 -0.182 0.000 2.339 62 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 62 I C -0.414 175.475 176.117 -0.380 0.000 0.994 62 I CA -0.187 60.936 61.300 -0.295 0.000 1.191 62 I CB 1.883 39.747 38.000 -0.227 0.000 1.343 62 I HN -0.105 nan 8.210 nan 0.000 0.458 63 T N 4.116 118.290 114.554 -0.634 0.000 2.930 63 T HA 0.699 5.049 4.350 -0.000 0.000 0.290 63 T C -0.336 174.005 174.700 -0.599 0.000 1.052 63 T CA -0.664 61.110 62.100 -0.543 0.000 1.017 63 T CB 1.984 70.619 68.868 -0.388 0.000 1.137 63 T HN 0.635 nan 8.240 nan 0.000 0.511 64 A N 1.694 124.333 122.820 -0.302 0.000 2.274 64 A HA 0.647 4.967 4.320 -0.000 0.000 0.309 64 A C 0.084 177.730 177.584 0.103 0.000 1.226 64 A CA -0.611 51.338 52.037 -0.147 0.000 0.853 64 A CB 0.304 19.193 19.000 -0.184 0.000 1.146 64 A HN 0.760 nan 8.150 nan 0.000 0.518 65 R N 3.788 124.405 120.500 0.195 0.000 2.196 65 R HA 0.381 4.721 4.340 -0.000 0.000 0.340 65 R C -2.711 173.546 176.300 -0.073 0.000 1.043 65 R CA -1.654 54.499 56.100 0.089 0.000 0.883 65 R CB 0.408 30.717 30.300 0.016 0.000 1.078 65 R HN 0.372 nan 8.270 nan 0.000 0.462 66 P HA -0.100 nan 4.420 nan 0.000 0.264 66 P C -0.925 176.257 177.300 -0.197 0.000 1.183 66 P CA 0.227 63.264 63.100 -0.105 0.000 0.763 66 P CB 0.175 31.884 31.700 0.015 0.000 0.807 67 Y N 1.034 121.168 120.300 -0.276 0.000 2.922 67 Y HA -0.149 4.401 4.550 -0.000 0.000 0.374 67 Y C 1.908 177.509 175.900 -0.499 0.000 1.255 67 Y CA 0.529 58.346 58.100 -0.472 0.000 1.624 67 Y CB -0.819 37.127 38.460 -0.856 0.000 1.122 67 Y HN 0.458 nan 8.280 nan 0.000 0.552 68 A N 2.891 125.615 122.820 -0.161 0.000 2.015 68 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 68 A C 1.828 179.356 177.584 -0.093 0.000 1.163 68 A CA 1.477 53.447 52.037 -0.112 0.000 0.646 68 A CB -0.337 18.623 19.000 -0.067 0.000 0.806 68 A HN 0.850 nan 8.150 nan 0.000 0.448 69 D N -1.538 118.796 120.400 -0.110 0.000 2.328 69 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 69 D C 0.766 177.120 176.300 0.091 0.000 1.072 69 D CA 0.643 54.640 54.000 -0.005 0.000 0.850 69 D CB -0.192 40.638 40.800 0.049 0.000 0.922 69 D HN 0.613 nan 8.370 nan 0.000 0.516 70 F N -1.027 118.969 119.950 0.077 0.000 2.828 70 F HA 0.515 5.042 4.527 -0.000 0.000 0.368 70 F C 0.254 176.092 175.800 0.064 0.000 0.877 70 F CA -0.800 57.233 58.000 0.055 0.000 1.071 70 F CB -0.121 38.897 39.000 0.030 0.000 1.006 70 F HN 0.031 nan 8.300 nan 0.000 0.598 71 A N 3.464 126.266 122.820 -0.030 0.000 2.309 71 A HA 0.701 5.020 4.320 -0.000 0.000 0.290 71 A C -2.436 175.173 177.584 0.042 0.000 1.206 71 A CA -1.352 50.738 52.037 0.089 0.000 0.850 71 A CB -0.534 18.480 19.000 0.023 0.000 1.118 71 A HN 0.139 nan 8.150 nan 0.000 0.523 72 P HA 0.250 nan 4.420 nan 0.000 0.272 72 P C 0.047 177.368 177.300 0.034 0.000 1.240 72 P CA -0.189 62.941 63.100 0.051 0.000 0.791 72 P CB 0.372 32.112 31.700 0.066 0.000 0.978 73 M N 0.140 119.754 119.600 0.023 0.000 2.202 73 M HA 0.357 4.837 4.480 -0.000 0.000 0.316 73 M C 1.435 177.754 176.300 0.031 0.000 1.138 73 M CA 1.139 56.448 55.300 0.015 0.000 1.151 73 M CB 0.027 32.629 32.600 0.002 0.000 1.422 73 M HN 0.753 nan 8.290 nan 0.000 0.471 74 G N 0.054 108.872 108.800 0.030 0.000 2.339 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.209 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.209 74 G C 0.167 175.098 174.900 0.052 0.000 1.015 74 G CA -0.372 44.754 45.100 0.044 0.000 0.635 74 G HN 1.090 nan 8.290 nan 0.000 0.499 75 G N -0.613 108.212 108.800 0.042 0.000 2.448 75 G HA2 0.765 4.725 3.960 -0.000 0.000 0.324 75 G HA3 0.765 4.725 3.960 -0.000 0.000 0.324 75 G C -0.744 174.159 174.900 0.004 0.000 1.203 75 G CA 0.682 45.789 45.100 0.012 0.000 0.954 75 G HN 1.034 nan 8.290 nan 0.000 0.480 76 T N -1.137 113.413 114.554 -0.007 0.000 2.749 76 T HA 0.449 4.799 4.350 -0.000 0.000 0.310 76 T C -1.244 173.493 174.700 0.060 0.000 1.496 76 T CA -0.401 61.727 62.100 0.048 0.000 1.006 76 T CB 0.878 69.808 68.868 0.104 0.000 1.457 76 T HN 0.762 nan 8.240 nan 0.000 0.497 77 C N 3.502 122.901 119.300 0.167 0.000 2.382 77 C HA 0.782 5.242 4.460 -0.000 0.000 0.327 77 C C -0.482 174.764 174.990 0.426 0.000 1.250 77 C CA -1.017 58.158 59.018 0.263 0.000 1.707 77 C CB 0.061 27.910 27.740 0.181 0.000 2.272 77 C HN 0.651 nan 8.230 nan 0.000 0.506 78 I N 4.588 125.368 120.570 0.350 0.000 2.389 78 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 78 I C -2.399 173.731 176.117 0.023 0.000 0.999 78 I CA -2.375 59.053 61.300 0.213 0.000 1.129 78 I CB 1.460 39.516 38.000 0.093 0.000 1.288 78 I HN 0.359 nan 8.210 nan 0.000 0.444 79 P HA 0.563 nan 4.420 nan 0.000 0.287 79 P C -1.114 175.949 177.300 -0.395 0.000 1.270 79 P CA -0.674 61.948 63.100 -0.797 0.000 0.844 79 P CB 2.027 33.052 31.700 -1.125 0.000 1.068 80 L N 1.951 122.942 121.223 -0.388 0.000 2.415 80 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 80 L C 0.498 177.243 176.870 -0.208 0.000 0.984 80 L CA -0.406 54.302 54.840 -0.220 0.000 0.853 80 L CB 1.897 43.870 42.059 -0.144 0.000 1.215 80 L HN 0.281 nan 8.230 nan 0.000 0.419 81 R N 1.947 122.350 120.500 -0.162 0.000 2.215 81 R HA 0.595 4.935 4.340 -0.000 0.000 0.336 81 R C 0.241 176.506 176.300 -0.059 0.000 0.996 81 R CA -0.215 55.819 56.100 -0.109 0.000 0.847 81 R CB 1.291 31.540 30.300 -0.085 0.000 1.127 81 R HN 0.728 nan 8.270 nan 0.000 0.465 82 G N 0.524 109.299 108.800 -0.042 0.000 2.574 82 G HA2 0.043 4.003 3.960 -0.000 0.000 0.248 82 G HA3 0.043 4.003 3.960 -0.000 0.000 0.248 82 G C 0.727 175.624 174.900 -0.006 0.000 1.422 82 G CA -0.020 45.066 45.100 -0.023 0.000 1.051 82 G HN 0.645 nan 8.290 nan 0.000 0.560 83 S N -1.204 114.496 115.700 -0.000 0.000 2.421 83 S HA -0.018 4.452 4.470 -0.000 0.000 0.224 83 S C 1.608 176.217 174.600 0.016 0.000 1.035 83 S CA 1.395 59.600 58.200 0.008 0.000 0.953 83 S CB -0.151 63.052 63.200 0.005 0.000 0.810 83 S HN 0.758 nan 8.310 nan 0.000 0.497 84 E N 1.218 121.428 120.200 0.017 0.000 2.465 84 E HA 0.201 4.551 4.350 -0.000 0.000 0.209 84 E C -0.161 176.463 176.600 0.040 0.000 0.951 84 E CA 0.144 56.560 56.400 0.026 0.000 0.997 84 E CB 0.093 29.806 29.700 0.022 0.000 1.025 84 E HN 0.657 nan 8.360 nan 0.000 0.500 85 D N 0.547 120.968 120.400 0.035 0.000 2.752 85 D HA 0.413 5.053 4.640 -0.000 0.000 0.313 85 D C -1.006 175.316 176.300 0.037 0.000 1.225 85 D CA -0.864 53.168 54.000 0.054 0.000 0.976 85 D CB 1.324 42.151 40.800 0.045 0.000 1.443 85 D HN 0.083 nan 8.370 nan 0.000 0.515 86 I N -0.823 119.782 120.570 0.057 0.000 2.686 86 I HA 0.442 4.612 4.170 -0.000 0.000 0.295 86 I C -1.253 174.827 176.117 -0.061 0.000 1.114 86 I CA -1.015 60.277 61.300 -0.012 0.000 1.038 86 I CB 1.733 39.759 38.000 0.044 0.000 1.238 86 I HN 0.312 nan 8.210 nan 0.000 0.420 87 M N 6.378 125.874 119.600 -0.173 0.000 2.181 87 M HA 0.329 4.809 4.480 -0.000 0.000 0.323 87 M C -1.843 174.335 176.300 -0.205 0.000 1.004 87 M CA -0.287 54.930 55.300 -0.138 0.000 0.941 87 M CB 1.517 34.054 32.600 -0.105 0.000 1.579 87 M HN 0.437 nan 8.290 nan 0.000 0.427 88 W N 1.428 122.734 121.300 0.010 0.000 2.475 88 W HA 0.489 5.149 4.660 -0.000 0.000 0.317 88 W C 0.085 176.647 176.519 0.071 0.000 1.046 88 W CA -0.452 56.943 57.345 0.083 0.000 1.215 88 W CB 1.860 31.432 29.460 0.186 0.000 1.335 88 W HN 0.388 nan 8.180 nan 0.000 0.471 89 T N 5.263 119.994 114.554 0.295 0.000 2.786 89 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 89 T C -0.895 173.927 174.700 0.203 0.000 0.992 89 T CA -0.427 61.780 62.100 0.179 0.000 0.954 89 T CB 0.110 69.025 68.868 0.078 0.000 0.934 89 T HN 0.292 nan 8.240 nan 0.000 0.440 90 I N 5.214 125.884 120.570 0.166 0.000 2.354 90 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 90 I C 0.129 176.277 176.117 0.053 0.000 1.007 90 I CA -0.799 60.551 61.300 0.084 0.000 1.167 90 I CB 1.518 39.556 38.000 0.063 0.000 1.320 90 I HN 0.410 nan 8.210 nan 0.000 0.458 91 K N 6.919 127.327 120.400 0.013 0.000 2.213 91 K HA 0.499 4.819 4.320 -0.000 0.000 0.270 91 K C -1.004 175.596 176.600 0.001 0.000 1.002 91 K CA -0.458 55.874 56.287 0.075 0.000 0.868 91 K CB 0.984 33.531 32.500 0.078 0.000 1.093 91 K HN 0.270 nan 8.250 nan 0.000 0.454 92 F N 2.170 122.154 119.950 0.057 0.000 2.368 92 F HA 0.267 4.793 4.527 -0.000 0.000 0.315 92 F C 2.005 177.833 175.800 0.047 0.000 1.145 92 F CA -0.298 57.734 58.000 0.054 0.000 1.095 92 F CB 0.741 39.768 39.000 0.046 0.000 1.286 92 F HN 0.603 nan 8.300 nan 0.000 0.530 93 R N 1.045 121.690 120.500 0.241 0.000 2.117 93 R HA -0.224 4.116 4.340 -0.000 0.000 0.243 93 R C 1.256 177.634 176.300 0.131 0.000 1.143 93 R CA 2.176 58.364 56.100 0.148 0.000 0.968 93 R CB -0.442 29.936 30.300 0.129 0.000 0.863 93 R HN 0.794 nan 8.270 nan 0.000 0.444 94 N N -0.894 117.897 118.700 0.152 0.000 2.449 94 N HA 0.076 4.816 4.740 -0.000 0.000 0.191 94 N C 0.882 176.442 175.510 0.084 0.000 1.161 94 N CA 0.825 53.929 53.050 0.091 0.000 0.863 94 N CB 0.679 39.198 38.487 0.054 0.000 0.980 94 N HN 0.410 nan 8.380 nan 0.000 0.458 95 G N -0.659 108.212 108.800 0.119 0.000 2.217 95 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 95 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 95 G C 0.182 175.144 174.900 0.103 0.000 0.990 95 G CA 0.346 45.504 45.100 0.096 0.000 0.627 95 G HN 0.861 nan 8.290 nan 0.000 0.522 96 S N -0.474 115.293 115.700 0.112 0.000 2.585 96 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 96 S C 0.103 174.828 174.600 0.207 0.000 1.339 96 S CA 0.077 58.327 58.200 0.084 0.000 1.028 96 S CB 2.442 65.615 63.200 -0.046 0.000 0.906 96 S HN 1.183 nan 8.310 nan 0.000 0.528 97 V N 2.009 122.007 119.914 0.141 0.000 2.823 97 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 97 V C -0.306 175.856 176.094 0.113 0.000 1.072 97 V CA -0.890 61.507 62.300 0.161 0.000 0.937 97 V CB 1.892 33.762 31.823 0.079 0.000 1.013 97 V HN 0.960 nan 8.190 nan 0.000 0.430 98 K N 2.764 123.237 120.400 0.122 0.000 2.427 98 K HA 0.741 5.061 4.320 -0.000 0.000 0.252 98 K C -1.077 175.390 176.600 -0.222 0.000 0.931 98 K CA -0.845 55.402 56.287 -0.067 0.000 0.793 98 K CB 2.925 35.463 32.500 0.064 0.000 1.211 98 K HN 0.579 nan 8.250 nan 0.000 0.426 99 R N 1.884 122.103 120.500 -0.468 0.000 2.670 99 R HA 0.567 4.907 4.340 -0.000 0.000 0.289 99 R C -1.062 174.807 176.300 -0.718 0.000 0.965 99 R CA -0.623 55.245 56.100 -0.388 0.000 0.899 99 R CB 1.227 31.413 30.300 -0.190 0.000 1.173 99 R HN 0.397 nan 8.270 nan 0.000 0.456 100 F N 0.433 120.358 119.950 -0.042 0.000 2.613 100 F HA 0.534 5.061 4.527 -0.000 0.000 0.314 100 F C -0.041 175.497 175.800 -0.437 0.000 1.075 100 F CA -1.035 56.814 58.000 -0.252 0.000 0.945 100 F CB 2.126 40.969 39.000 -0.262 0.000 1.310 100 F HN -0.051 nan 8.300 nan 0.000 0.467 101 K N 2.601 122.691 120.400 -0.516 0.000 2.601 101 K HA 0.475 4.795 4.320 -0.000 0.000 0.249 101 K C -1.973 174.308 176.600 -0.531 0.000 0.966 101 K CA -0.360 55.672 56.287 -0.426 0.000 0.827 101 K CB 1.975 34.380 32.500 -0.157 0.000 1.178 101 K HN 0.532 nan 8.250 nan 0.000 0.437 102 F N 2.842 122.888 119.950 0.160 0.000 2.565 102 F HA 0.418 4.945 4.527 -0.000 0.000 0.313 102 F C -2.058 173.793 175.800 0.085 0.000 1.091 102 F CA -2.412 55.658 58.000 0.117 0.000 0.915 102 F CB 1.753 40.828 39.000 0.125 0.000 1.208 102 F HN 0.219 nan 8.300 nan 0.000 0.453 103 P HA 0.153 nan 4.420 nan 0.000 0.268 103 P C 0.490 177.878 177.300 0.147 0.000 1.205 103 P CA 0.084 63.272 63.100 0.148 0.000 0.771 103 P CB 0.778 32.544 31.700 0.110 0.000 0.858 104 I N -0.436 120.198 120.570 0.106 0.000 4.244 104 I HA 0.431 4.601 4.170 -0.000 0.000 0.318 104 I C 0.568 176.722 176.117 0.062 0.000 1.282 104 I CA 0.216 61.571 61.300 0.092 0.000 1.276 104 I CB 0.521 38.576 38.000 0.092 0.000 1.183 104 I HN 0.100 nan 8.210 nan 0.000 0.431 105 R N 0.998 121.529 120.500 0.051 0.000 2.566 105 R HA 0.309 4.649 4.340 -0.000 0.000 0.271 105 R C -0.020 176.299 176.300 0.032 0.000 1.071 105 R CA 0.397 56.519 56.100 0.037 0.000 0.915 105 R CB 1.626 31.945 30.300 0.032 0.000 1.228 105 R HN 0.230 nan 8.270 nan 0.000 0.449 106 T N -1.984 112.586 114.554 0.026 0.000 3.060 106 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 106 T C 0.618 175.328 174.700 0.017 0.000 1.079 106 T CA 0.442 62.555 62.100 0.022 0.000 1.013 106 T CB 0.038 68.919 68.868 0.021 0.000 0.975 106 T HN 0.597 nan 8.240 nan 0.000 0.518 107 T N 0.355 114.919 114.554 0.015 0.000 2.924 107 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 107 T C -3.161 171.547 174.700 0.012 0.000 1.045 107 T CA -2.183 59.924 62.100 0.012 0.000 1.015 107 T CB 1.829 70.702 68.868 0.009 0.000 1.103 107 T HN -0.116 nan 8.240 nan 0.000 0.496 108 P HA 0.121 nan 4.420 nan 0.000 0.268 108 P C -0.212 177.093 177.300 0.009 0.000 1.208 108 P CA -0.241 62.864 63.100 0.009 0.000 0.777 108 P CB 0.498 32.202 31.700 0.007 0.000 0.875 109 E N 0.867 121.073 120.200 0.009 0.000 2.338 109 E HA 0.206 4.556 4.350 -0.000 0.000 0.272 109 E C 1.102 177.706 176.600 0.008 0.000 1.029 109 E CA 0.594 57.000 56.400 0.010 0.000 0.872 109 E CB 0.043 29.750 29.700 0.012 0.000 1.015 109 E HN 0.785 nan 8.360 nan 0.000 0.417 110 G N 3.369 112.174 108.800 0.008 0.000 2.148 110 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 110 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 110 G C 0.634 175.535 174.900 0.002 0.000 0.981 110 G CA 0.906 46.009 45.100 0.006 0.000 0.670 110 G HN 0.651 nan 8.290 nan 0.000 0.528 111 S N -0.892 114.809 115.700 0.001 0.000 2.540 111 S HA 0.467 4.937 4.470 -0.000 0.000 0.218 111 S C 0.905 175.501 174.600 -0.006 0.000 0.977 111 S CA -0.164 58.035 58.200 -0.000 0.000 0.918 111 S CB 0.204 63.406 63.200 0.003 0.000 0.806 111 S HN 0.485 nan 8.310 nan 0.000 0.496 112 I N 3.106 123.668 120.570 -0.014 0.000 2.581 112 I HA 0.059 4.229 4.170 -0.000 0.000 0.285 112 I C 0.181 176.273 176.117 -0.042 0.000 1.129 112 I CA 0.290 61.574 61.300 -0.028 0.000 1.397 112 I CB 0.469 38.446 38.000 -0.037 0.000 1.399 112 I HN 0.080 nan 8.210 nan 0.000 0.537 113 K N 9.184 129.561 120.400 -0.038 0.000 2.257 113 K HA 0.250 4.570 4.320 -0.000 0.000 0.270 113 K C -1.576 174.967 176.600 -0.096 0.000 1.098 113 K CA -1.428 54.835 56.287 -0.040 0.000 0.943 113 K CB 0.976 33.477 32.500 0.002 0.000 1.316 113 K HN 0.416 nan 8.250 nan 0.000 0.447 114 P HA -0.080 nan 4.420 nan 0.000 0.226 114 P C 0.305 177.258 177.300 -0.578 0.000 1.153 114 P CA 1.083 63.878 63.100 -0.508 0.000 0.777 114 P CB 0.175 31.357 31.700 -0.863 0.000 0.794 115 F N -1.147 118.840 119.950 0.061 0.000 2.834 115 F HA 0.255 4.782 4.527 -0.000 0.000 0.332 115 F C 1.077 176.915 175.800 0.062 0.000 1.056 115 F CA -0.608 57.426 58.000 0.056 0.000 1.178 115 F CB 0.335 39.310 39.000 -0.042 0.000 1.037 115 F HN -0.278 nan 8.300 nan 0.000 0.580 116 E N 0.895 121.202 120.200 0.180 0.000 2.376 116 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 116 E C 1.089 177.754 176.600 0.109 0.000 1.009 116 E CA 0.894 57.367 56.400 0.122 0.000 0.902 116 E CB 0.691 30.437 29.700 0.077 0.000 0.972 116 E HN 0.465 nan 8.360 nan 0.000 0.439 117 G N 3.236 112.094 108.800 0.097 0.000 2.205 117 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.261 117 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.261 117 G C 0.063 175.025 174.900 0.103 0.000 0.980 117 G CA 0.117 45.266 45.100 0.082 0.000 0.632 117 G HN 0.354 nan 8.290 nan 0.000 0.533 118 K N 1.355 121.851 120.400 0.160 0.000 2.138 118 K HA 0.546 4.866 4.320 -0.000 0.000 0.263 118 K C -1.972 174.762 176.600 0.225 0.000 0.965 118 K CA -2.062 54.356 56.287 0.218 0.000 0.868 118 K CB 1.158 33.885 32.500 0.379 0.000 1.083 118 K HN 0.185 nan 8.250 nan 0.000 0.443 119 P HA -0.018 nan 4.420 nan 0.000 0.267 119 P C -0.270 177.174 177.300 0.240 0.000 1.200 119 P CA -0.028 63.179 63.100 0.179 0.000 0.772 119 P CB 0.483 32.269 31.700 0.143 0.000 0.855 120 E N 0.978 121.246 120.200 0.114 0.000 2.314 120 E HA 0.512 4.862 4.350 -0.000 0.000 0.262 120 E C -0.289 176.347 176.600 0.060 0.000 1.093 120 E CA -1.240 55.178 56.400 0.029 0.000 0.908 120 E CB 0.585 30.260 29.700 -0.042 0.000 1.091 120 E HN 0.455 nan 8.360 nan 0.000 0.425 121 A N 1.540 124.349 122.820 -0.019 0.000 2.584 121 A HA 0.252 4.572 4.320 -0.000 0.000 0.239 121 A C 0.676 178.286 177.584 0.043 0.000 1.043 121 A CA 0.661 52.716 52.037 0.031 0.000 0.756 121 A CB -0.206 18.764 19.000 -0.049 0.000 0.963 121 A HN 0.752 nan 8.150 nan 0.000 0.511 122 G N 0.801 109.643 108.800 0.070 0.000 3.329 122 G HA2 0.367 4.327 3.960 -0.000 0.000 0.180 122 G HA3 0.367 4.327 3.960 -0.000 0.000 0.180 122 G C -0.334 174.585 174.900 0.031 0.000 1.640 122 G CA 0.212 45.340 45.100 0.047 0.000 1.018 122 G HN 0.720 nan 8.290 nan 0.000 0.581 123 D N 0.119 120.536 120.400 0.029 0.000 2.312 123 D HA 0.215 4.855 4.640 -0.000 0.000 0.252 123 D C 1.418 177.731 176.300 0.022 0.000 1.150 123 D CA -0.222 53.790 54.000 0.020 0.000 0.870 123 D CB 1.385 42.195 40.800 0.017 0.000 1.153 123 D HN 0.075 nan 8.370 nan 0.000 0.457 124 L N 2.859 124.092 121.223 0.016 0.000 2.465 124 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 124 L C 1.531 178.409 176.870 0.014 0.000 1.145 124 L CA 0.706 55.555 54.840 0.015 0.000 0.834 124 L CB 0.105 42.169 42.059 0.008 0.000 0.944 124 L HN 0.361 nan 8.230 nan 0.000 0.451 125 E N -0.309 119.898 120.200 0.012 0.000 2.481 125 E HA 0.017 4.367 4.350 -0.000 0.000 0.198 125 E C 0.146 176.753 176.600 0.011 0.000 1.027 125 E CA -0.115 56.291 56.400 0.010 0.000 0.900 125 E CB 0.174 29.878 29.700 0.007 0.000 0.993 125 E HN 0.549 nan 8.360 nan 0.000 0.482 126 N N -0.947 117.761 118.700 0.014 0.000 2.813 126 N HA 0.156 4.896 4.740 -0.000 0.000 0.320 126 N C 0.347 175.867 175.510 0.016 0.000 1.315 126 N CA -0.430 52.628 53.050 0.013 0.000 0.871 126 N CB 0.262 38.757 38.487 0.012 0.000 1.241 126 N HN -0.300 nan 8.380 nan 0.000 0.602 127 E N -0.492 119.716 120.200 0.014 0.000 2.465 127 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 127 E C -0.363 176.245 176.600 0.015 0.000 1.028 127 E CA -0.257 56.152 56.400 0.014 0.000 0.899 127 E CB 0.051 29.756 29.700 0.009 0.000 1.032 127 E HN 0.389 nan 8.360 nan 0.000 0.468 128 L N 1.955 123.189 121.223 0.018 0.000 2.313 128 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 128 L C 0.279 177.169 176.870 0.033 0.000 1.092 128 L CA -0.486 54.364 54.840 0.017 0.000 0.831 128 L CB 0.035 42.105 42.059 0.017 0.000 1.159 128 L HN -0.044 nan 8.230 nan 0.000 0.442 129 L N 4.215 125.446 121.223 0.014 0.000 2.439 129 L HA 0.045 4.385 4.340 -0.000 0.000 0.269 129 L C 1.382 178.252 176.870 0.000 0.000 1.179 129 L CA 0.226 55.083 54.840 0.027 0.000 0.828 129 L CB 0.019 42.055 42.059 -0.038 0.000 1.106 129 L HN 0.554 nan 8.230 nan 0.000 0.467 130 F N -0.235 119.736 119.950 0.035 0.000 2.192 130 F HA -0.222 4.305 4.527 -0.000 0.000 0.301 130 F C 1.958 177.782 175.800 0.039 0.000 1.079 130 F CA 1.406 59.426 58.000 0.034 0.000 1.303 130 F CB -1.453 37.571 39.000 0.040 0.000 1.024 130 F HN 0.595 nan 8.300 nan 0.000 0.494 131 T N -2.232 111.862 114.554 -0.766 0.000 2.904 131 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 131 T C 0.630 175.209 174.700 -0.201 0.000 1.059 131 T CA 0.549 62.353 62.100 -0.494 0.000 1.137 131 T CB -0.643 67.868 68.868 -0.595 0.000 0.879 131 T HN 0.482 nan 8.240 nan 0.000 0.467 132 E N 1.340 121.442 120.200 -0.164 0.000 2.373 132 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 132 E C 1.024 177.602 176.600 -0.037 0.000 1.073 132 E CA 0.225 56.576 56.400 -0.083 0.000 0.894 132 E CB 1.124 30.783 29.700 -0.068 0.000 1.008 132 E HN 0.483 nan 8.360 nan 0.000 0.420 133 T N -1.946 112.594 114.554 -0.024 0.000 3.019 133 T HA 0.426 4.776 4.350 -0.000 0.000 0.247 133 T C 0.365 175.062 174.700 -0.005 0.000 0.992 133 T CA 0.001 62.096 62.100 -0.007 0.000 1.036 133 T CB 0.590 69.455 68.868 -0.004 0.000 1.063 133 T HN 0.425 nan 8.240 nan 0.000 0.476 134 A N 0.788 123.603 122.820 -0.010 0.000 2.488 134 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 134 A C -1.319 176.259 177.584 -0.010 0.000 1.044 134 A CA -0.810 51.223 52.037 -0.007 0.000 0.693 134 A CB 1.255 20.252 19.000 -0.005 0.000 1.272 134 A HN 0.377 nan 8.150 nan 0.000 0.402 135 L N 0.826 122.045 121.223 -0.007 0.000 2.334 135 L HA 0.643 4.983 4.340 -0.000 0.000 0.270 135 L C 0.845 177.711 176.870 -0.006 0.000 1.018 135 L CA -0.676 54.159 54.840 -0.008 0.000 0.811 135 L CB 2.171 44.226 42.059 -0.006 0.000 1.271 135 L HN 0.804 nan 8.230 nan 0.000 0.443 136 T N 0.755 115.305 114.554 -0.007 0.000 2.899 136 T HA 0.496 4.846 4.350 -0.000 0.000 0.284 136 T C -0.945 173.753 174.700 -0.005 0.000 1.004 136 T CA -0.368 61.729 62.100 -0.006 0.000 1.043 136 T CB 1.348 70.212 68.868 -0.007 0.000 1.013 136 T HN 0.331 nan 8.240 nan 0.000 0.518 137 V N 4.845 124.757 119.914 -0.004 0.000 2.760 137 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 137 V C -2.408 173.684 176.094 -0.003 0.000 1.077 137 V CA -1.946 60.352 62.300 -0.003 0.000 0.910 137 V CB 1.795 33.617 31.823 -0.002 0.000 1.008 137 V HN 0.929 nan 8.190 nan 0.000 0.424 138 P HA 0.121 nan 4.420 nan 0.000 0.264 138 P C 0.572 177.870 177.300 -0.003 0.000 1.183 138 P CA 0.059 63.157 63.100 -0.003 0.000 0.763 138 P CB 0.381 32.080 31.700 -0.003 0.000 0.807 139 Q N 0.892 120.690 119.800 -0.003 0.000 2.172 139 Q HA 0.013 4.353 4.340 -0.000 0.000 0.200 139 Q C -0.077 175.921 176.000 -0.003 0.000 0.964 139 Q CA 0.960 56.761 55.803 -0.003 0.000 0.855 139 Q CB 0.020 28.756 28.738 -0.003 0.000 0.918 139 Q HN 0.219 nan 8.270 nan 0.000 0.444 140 V N 0.862 120.774 119.914 -0.003 0.000 2.524 140 V HA 0.623 4.743 4.120 -0.000 0.000 0.297 140 V C -0.944 175.148 176.094 -0.003 0.000 1.035 140 V CA -0.679 61.619 62.300 -0.003 0.000 0.867 140 V CB 1.615 33.436 31.823 -0.003 0.000 1.004 140 V HN 0.272 nan 8.190 nan 0.000 0.426 141 A N 6.191 129.010 122.820 -0.003 0.000 2.431 141 A HA 0.775 5.095 4.320 -0.000 0.000 0.318 141 A C -0.552 177.030 177.584 -0.003 0.000 1.330 141 A CA -0.405 51.630 52.037 -0.003 0.000 0.804 141 A CB 0.310 19.308 19.000 -0.002 0.000 1.135 141 A HN 0.584 nan 8.150 nan 0.000 0.483 142 L N 1.015 122.236 121.223 -0.003 0.000 2.482 142 L HA 0.669 5.009 4.340 -0.000 0.000 0.242 142 L C 1.187 178.055 176.870 -0.003 0.000 1.210 142 L CA 0.463 55.301 54.840 -0.003 0.000 0.819 142 L CB 0.453 42.510 42.059 -0.003 0.000 1.203 142 L HN 0.754 nan 8.230 nan 0.000 0.495 143 G N 0.115 108.914 108.800 -0.003 0.000 4.876 143 G HA2 0.274 4.234 3.960 -0.000 0.000 0.219 143 G HA3 0.274 4.234 3.960 -0.000 0.000 0.219 143 G C -0.414 174.484 174.900 -0.003 0.000 0.877 143 G CA -0.349 44.750 45.100 -0.002 0.000 0.718 143 G HN 0.573 nan 8.290 nan 0.000 0.518 144 Q N 0.287 120.085 119.800 -0.003 0.000 2.290 144 Q HA 0.521 4.861 4.340 -0.000 0.000 0.259 144 Q C -0.288 175.711 176.000 -0.003 0.000 0.941 144 Q CA -0.734 55.067 55.803 -0.003 0.000 0.912 144 Q CB 2.275 31.011 28.738 -0.003 0.000 1.244 144 Q HN 0.124 nan 8.270 nan 0.000 0.441 145 K N 1.262 121.661 120.400 -0.003 0.000 2.276 145 K HA 0.201 4.521 4.320 -0.000 0.000 0.259 145 K C 0.762 177.360 176.600 -0.003 0.000 1.001 145 K CA 0.565 56.851 56.287 -0.003 0.000 0.927 145 K CB 0.686 33.185 32.500 -0.002 0.000 0.969 145 K HN 0.813 nan 8.250 nan 0.000 0.490 146 A N 2.392 125.210 122.820 -0.003 0.000 1.930 146 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 146 A C -0.221 177.361 177.584 -0.003 0.000 1.175 146 A CA 0.942 52.977 52.037 -0.003 0.000 0.627 146 A CB -0.189 18.809 19.000 -0.002 0.000 0.815 146 A HN 0.840 nan 8.150 nan 0.000 0.443 147 Q N -0.311 119.488 119.800 -0.003 0.000 2.444 147 Q HA -0.147 4.193 4.340 -0.000 0.000 0.343 147 Q C -0.219 175.780 176.000 -0.002 0.000 1.458 147 Q CA 0.902 56.703 55.803 -0.003 0.000 0.903 147 Q CB -2.128 26.608 28.738 -0.004 0.000 1.127 147 Q HN 0.889 nan 8.270 nan 0.000 0.344 148 I N -2.374 118.195 120.570 -0.001 0.000 2.533 148 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 148 I C 1.612 177.729 176.117 0.000 0.000 1.109 148 I CA 0.768 62.068 61.300 -0.001 0.000 1.412 148 I CB 0.586 38.587 38.000 0.000 0.000 1.396 148 I HN 0.357 nan 8.210 nan 0.000 0.543 149 A N 5.232 128.052 122.820 -0.000 0.000 1.869 149 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 149 A C 1.085 178.671 177.584 0.003 0.000 1.203 149 A CA 2.082 54.119 52.037 0.000 0.000 0.638 149 A CB -1.058 17.941 19.000 -0.001 0.000 0.831 149 A HN 0.897 nan 8.150 nan 0.000 0.450 150 D N -2.070 118.332 120.400 0.004 0.000 2.739 150 D HA -0.163 4.477 4.640 -0.000 0.000 0.230 150 D C 0.470 176.776 176.300 0.011 0.000 1.167 150 D CA 1.051 55.055 54.000 0.007 0.000 0.640 150 D CB -1.132 39.672 40.800 0.006 0.000 1.045 150 D HN 0.681 nan 8.370 nan 0.000 0.421 151 A N -0.364 122.463 122.820 0.011 0.000 2.574 151 A HA 0.454 4.774 4.320 -0.000 0.000 0.283 151 A C 1.278 178.874 177.584 0.020 0.000 1.270 151 A CA 0.726 52.773 52.037 0.017 0.000 0.945 151 A CB 0.095 19.104 19.000 0.015 0.000 1.127 151 A HN 0.236 nan 8.150 nan 0.000 0.522 152 E N -0.862 119.349 120.200 0.017 0.000 3.869 152 E HA -0.300 4.050 4.350 -0.000 0.000 0.266 152 E C 0.820 177.429 176.600 0.015 0.000 1.286 152 E CA 2.259 58.669 56.400 0.018 0.000 2.002 152 E CB -1.430 28.284 29.700 0.024 0.000 1.775 152 E HN 0.524 nan 8.360 nan 0.000 0.302 153 T N -0.695 113.872 114.554 0.020 0.000 2.934 153 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 153 T C 0.428 175.127 174.700 -0.002 0.000 1.005 153 T CA -0.062 62.046 62.100 0.014 0.000 1.041 153 T CB 1.022 69.907 68.868 0.029 0.000 1.042 153 T HN 0.479 nan 8.240 nan 0.000 0.505 154 S N 3.149 118.836 115.700 -0.020 0.000 2.519 154 S HA 0.330 4.800 4.470 -0.000 0.000 0.245 154 S C 0.160 174.706 174.600 -0.089 0.000 1.152 154 S CA -0.703 57.471 58.200 -0.042 0.000 1.175 154 S CB -0.338 62.839 63.200 -0.039 0.000 0.829 154 S HN 0.719 nan 8.310 nan 0.000 0.472 155 Q N 0.574 120.314 119.800 -0.100 0.000 2.214 155 Q HA 0.614 4.954 4.340 -0.000 0.000 0.251 155 Q C -1.003 174.821 176.000 -0.293 0.000 0.936 155 Q CA -0.727 54.932 55.803 -0.239 0.000 0.894 155 Q CB 1.816 30.464 28.738 -0.150 0.000 1.252 155 Q HN 0.573 nan 8.270 nan 0.000 0.448 156 c N 2.195 120.449 118.600 -0.578 0.000 2.752 156 c HA 0.546 5.116 4.570 -0.000 0.000 0.360 156 c C -1.918 171.797 174.090 -0.625 0.000 1.081 156 c CA -0.625 55.477 56.329 -0.379 0.000 1.272 156 c CB 0.170 42.590 42.510 -0.151 0.000 1.754 156 c HN 1.061 nan 8.230 nan 0.000 0.483 157 W N 5.965 127.215 121.300 -0.082 0.000 1.817 157 W HA 0.510 5.170 4.660 -0.000 0.000 0.289 157 W C 0.020 176.267 176.519 -0.453 0.000 0.841 157 W CA -0.581 56.621 57.345 -0.239 0.000 2.216 157 W CB 0.292 29.570 29.460 -0.303 0.000 2.396 157 W HN 0.699 nan 8.180 nan 0.000 0.421 158 F N 0.097 120.123 119.950 0.127 0.000 2.964 158 F HA -0.014 4.513 4.527 -0.000 0.000 0.371 158 F C 0.783 176.614 175.800 0.053 0.000 1.026 158 F CA -0.284 57.768 58.000 0.086 0.000 1.106 158 F CB 0.663 39.695 39.000 0.055 0.000 1.135 158 F HN -0.115 nan 8.300 nan 0.000 0.557 159 D N 0.819 121.332 120.400 0.188 0.000 2.837 159 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 159 D C -0.194 176.162 176.300 0.093 0.000 1.033 159 D CA 1.093 55.160 54.000 0.113 0.000 1.021 159 D CB -1.282 39.581 40.800 0.104 0.000 1.101 159 D HN 0.211 nan 8.370 nan 0.000 0.431 160 L N -0.028 121.272 121.223 0.128 0.000 2.409 160 L HA 0.287 4.627 4.340 -0.000 0.000 0.272 160 L C -1.528 175.368 176.870 0.043 0.000 0.980 160 L CA -1.960 52.917 54.840 0.062 0.000 0.826 160 L CB 2.188 44.264 42.059 0.029 0.000 1.268 160 L HN -0.372 nan 8.230 nan 0.000 0.407 161 P HA -0.292 nan 4.420 nan 0.000 0.228 161 P C 0.451 177.750 177.300 -0.002 0.000 1.155 161 P CA 1.153 64.251 63.100 -0.004 0.000 0.873 161 P CB -0.126 31.564 31.700 -0.017 0.000 0.769 162 c N -1.636 116.961 118.600 -0.006 0.000 4.484 162 c HA -0.110 4.460 4.570 -0.000 0.000 0.308 162 c C 1.566 175.649 174.090 -0.011 0.000 1.291 162 c CA 0.766 57.101 56.329 0.010 0.000 2.078 162 c CB -2.172 40.389 42.510 0.085 0.000 1.257 162 c HN 0.584 nan 8.230 nan 0.000 0.736 163 E N -0.996 119.180 120.200 -0.040 0.000 3.297 163 E HA 0.079 4.429 4.350 -0.000 0.000 0.232 163 E C 1.730 178.305 176.600 -0.040 0.000 1.143 163 E CA 0.778 57.160 56.400 -0.030 0.000 1.741 163 E CB -0.947 28.741 29.700 -0.020 0.000 1.925 163 E HN 0.501 nan 8.360 nan 0.000 0.924 164 G N 2.163 110.934 108.800 -0.049 0.000 2.653 164 G HA2 0.088 4.048 3.960 -0.000 0.000 0.212 164 G HA3 0.088 4.048 3.960 -0.000 0.000 0.212 164 G C 0.840 175.707 174.900 -0.054 0.000 1.138 164 G CA 0.643 45.716 45.100 -0.046 0.000 0.782 164 G HN 0.372 nan 8.290 nan 0.000 0.535 165 G N 0.180 108.936 108.800 -0.073 0.000 2.570 165 G HA2 0.387 4.347 3.960 -0.000 0.000 0.276 165 G HA3 0.387 4.347 3.960 -0.000 0.000 0.276 165 G C 0.085 174.956 174.900 -0.048 0.000 1.346 165 G CA -0.207 44.845 45.100 -0.080 0.000 1.034 165 G HN 0.618 nan 8.290 nan 0.000 0.512 166 N N -2.130 116.545 118.700 -0.042 0.000 2.725 166 N HA 0.258 4.998 4.740 -0.000 0.000 0.225 166 N C -0.428 175.074 175.510 -0.013 0.000 1.465 166 N CA -0.737 52.300 53.050 -0.022 0.000 0.830 166 N CB 0.629 39.105 38.487 -0.019 0.000 1.460 166 N HN 0.807 nan 8.380 nan 0.000 0.538 167 R N 0.000 120.497 120.500 -0.005 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 167 R CA 0.000 56.106 56.100 0.010 0.000 0.921 167 R CB 0.000 30.306 30.300 0.010 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535